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Protolysis Reaction on Pyrophyllite Surface Molecular Models: A DFT Study.

María Bentabol1, Carlos Pérez Del Valle2, Alfonso Hernández-Laguna3

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Protonation of bridge oxygens on pyrophyllite edges initiates mineral dissolution, with specific edges showing higher reactivity. This atomic-level understanding is key for soil and sediment geochemistry.

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Area of Science:

  • Geochemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Mineral dissolution is crucial for geochemical processes in soils and sediments.
  • Clay minerals, like pyrophyllite, play a significant role in these processes.
  • Understanding dissolution mechanisms at the atomic scale is essential.

Purpose of the Study:

  • To investigate the atomic-scale mechanisms of pyrophyllite dissolution under acidic conditions.
  • To simulate protolysis reactions at different pyrophyllite edge surfaces using Density Functional Theory (DFT).
  • To identify the most reactive sites and understand the role of protons and hydronium ions.

Main Methods:

  • Employed Density Functional Theory (DFT) to model pyrophyllite dissolution.
  • Constructed molecular cluster models for four distinct edge surfaces: {100}, {010}, {110}, and {130}.
  • Analyzed interactions of protons and hydronium ions with oxygen sites on these edges.

Main Results:

  • Bridge oxygens, particularly those bonded to Si and Al, are the most reactive sites for protonation.
  • The {110} edge showed the least reactivity, while {100}, {010}, and {130} edges were highly reactive.
  • Hydronium ions induced comparable or greater structural changes than protons, facilitating dissolution.

Conclusions:

  • Protonation of bridge oxygens is the rate-limiting step in phyllosilicate dissolution.
  • Octahedral cations are preferentially released over tetrahedral cations during dissolution.
  • Edge reactivity is critical, and water plays a key role in proton transfer and protolysis.